[(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid

C21H41BN2O5 — CID 58301531

IUPAC[(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCCCCCCC(=O)CC(CNC(C)=O)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C21H41BN2O5/c1-5-6-7-8-9-10-11-12-19(26)14-18(15-23-17(4)25)21(27)24-20(22(28)29)13-16(2)3/h16,18,20,28-29H,5-15H2,1-4H3,(H,23,25)(H,24,27)/t18?,20-/m0/s1
InChIKeyQQQMVVLTXADUSG-IJHRGXPZSA-N
MW412.38 g/mol
LogP2.38
Rot. Bonds17

About [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 58301531) has the molecular formula C21H41BN2O5 and a molecular weight of 412.38 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID58301531
Molecular FormulaC21H41BN2O5
Molecular Weight412.38 g/mol
Exact Mass412.31
IUPAC Name[(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
SMILESCCCCCCCCCC(=O)CC(CNC(C)=O)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C21H41BN2O5/c1-5-6-7-8-9-10-11-12-19(26)14-18(15-23-17(4)25)21(27)24-20(22(28)29)13-16(2)3/h16,18,20,28-29H,5-15H2,1-4H3,(H,23,25)(H,24,27)/t18?,20-/m0/s1
InChIKeyQQQMVVLTXADUSG-IJHRGXPZSA-N
XLogP2.38
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.38
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(1R)-3-methyl-1-[[(2S)-4-oxo-2-[(pyridine-3-carbonylamino)methyl]tridecanoyl]amino]butyl]boronic acid
CID 58301607
[(1R)-1-[[(2S)-2-[[(4-fluorophenyl)sulfonylamino]methyl]-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301815
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-4-oxodecanoyl]amino]-3-methylbutyl]boronic acid
CID 58301937
(2R)-N-dodecyl-2-(2-methylpropyl)-4-oxohenicosanamide
CID 158633377
2,4-dimethyltetradecan-6-one
CID 57292607
2-methylhexadecan-4-one
CID 63411798
3-pentyltridecane-2,5-dione
CID 54152418
(4R)-4-(aminomethyl)-2-methyldodecan-6-one
CID 126693960
2-hydroxyundecan-4-one
CID 57218315
[(1R)-1-[[(2R)-2-[3-[[amino(nitramido)methylidene]amino]propyl]-8-methyl-4-oxononanoyl]amino]-3-methylbutyl]boronic acid
CID 58302026
2-methylhexadecane-4,7-dione
CID 57053022
2-[(2-benzyl-4-oxooctanoyl)amino]-4-methylpentanoic acid
CID 174301937

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid (CID 58301531) is [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid is CCCCCCCCCC(=O)CC(CNC(C)=O)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is QQQMVVLTXADUSG-IJHRGXPZSA-N. The full InChI is InChI=1S/C21H41BN2O5/c1-5-6-7-8-9-10-11-12-19(26)14-18(15-23-17(4)25)21(27)24-20(22(28)29)13-16(2)3/h16,18,20,28-29H,5-15H2,1-4H3,(H,23,25)(H,24,27)/t18?,20-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 412.38 g/mol, XLogP of 2.38, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(acetamidomethyl)-4-oxotridecanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 58301531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).